tert-butyl 3-(benzenesulfonyl)-3-[[(2S)-3-[4-(2,6-dimethoxyphenyl)-2-phenylmethoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate

C45H54N2O10S — CID 131723264

IUPACtert-butyl 3-(benzenesulfonyl)-3-[[(2S)-3-[4-(2,6-dimethoxyphenyl)-2-phenylmethoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3ccccc3)CCCN(C(=O)OC(C)(C)C)C2)C(=O)OC(C)(C)C)c(OCc2ccccc2)c1
InChIInChI=1S/C45H54N2O10S/c1-43(2,3)56-40(48)35(46-41(49)45(58(51,52)34-19-13-10-14-20-34)25-16-26-47(30-45)42(50)57-44(4,5)6)27-32-23-24-33(39-36(53-7)21-15-22-37(39)54-8)28-38(32)55-29-31-17-11-9-12-18-31/h9-15,17-24,28,35H,16,25-27,29-30H2,1-8H3,(H,46,49)/t35-,45?/m0/s1
InChIKeyQSZNWVPPTZSFLO-TUIDWXDSSA-N
MW815.00 g/mol
LogP7.56
Rot. Bonds13

About tert-butyl 3-(benzenesulfonyl)-3-[[(2S)-3-[4-(2,6-dimethoxyphenyl)-2-phenylmethoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-(benzenesulfonyl)-3-[[(2S)-3-[4-(2,6-dimethoxyphenyl)-2-phenylmethoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 131723264) has the molecular formula C45H54N2O10S and a molecular weight of 815.00 g/mol. Its IUPAC name is tert-butyl 3-(benzenesulfonyl)-3-[[(2S)-3-[4-(2,6-dimethoxyphenyl)-2-phenylmethoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(benzenesulfonyl)-3-[[(2S)-3-[4-(2,6-dimethoxyphenyl)-2-phenylmethoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID131723264
Molecular FormulaC45H54N2O10S
Molecular Weight815.00 g/mol
Exact Mass814.35
IUPAC Nametert-butyl 3-(benzenesulfonyl)-3-[[(2S)-3-[4-(2,6-dimethoxyphenyl)-2-phenylmethoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3ccccc3)CCCN(C(=O)OC(C)(C)C)C2)C(=O)OC(C)(C)C)c(OCc2ccccc2)c1
InChIInChI=1S/C45H54N2O10S/c1-43(2,3)56-40(48)35(46-41(49)45(58(51,52)34-19-13-10-14-20-34)25-16-26-47(30-45)42(50)57-44(4,5)6)27-32-23-24-33(39-36(53-7)21-15-22-37(39)54-8)28-38(32)55-29-31-17-11-9-12-18-31/h9-15,17-24,28,35H,16,25-27,29-30H2,1-8H3,(H,46,49)/t35-,45?/m0/s1
InChIKeyQSZNWVPPTZSFLO-TUIDWXDSSA-N
XLogP7.56
TPSA146.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.00
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-(benzenesulfonyl)-3-[[(2S)-3-[4-(2,6-dimethoxyphenyl)-2-phenylmethoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 22452127
tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate
CID 171675504
tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate
CID 22985992
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 135322814
tert-butyl 4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 14723522
tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70061106
1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate
CID 22985962
tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
tert-butyl 3-(hydroxycarbamoyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 118370052
tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride
CID 11598734
tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate
CID 20592687

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(benzenesulfonyl)-3-[[(2S)-3-[4-(2,6-dimethoxyphenyl)-2-phenylmethoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(benzenesulfonyl)-3-[[(2S)-3-[4-(2,6-dimethoxyphenyl)-2-phenylmethoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 131723264) is tert-butyl 3-(benzenesulfonyl)-3-[[(2S)-3-[4-(2,6-dimethoxyphenyl)-2-phenylmethoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(benzenesulfonyl)-3-[[(2S)-3-[4-(2,6-dimethoxyphenyl)-2-phenylmethoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(benzenesulfonyl)-3-[[(2S)-3-[4-(2,6-dimethoxyphenyl)-2-phenylmethoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate is COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3ccccc3)CCCN(C(=O)OC(C)(C)C)C2)C(=O)OC(C)(C)C)c(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl 3-(benzenesulfonyl)-3-[[(2S)-3-[4-(2,6-dimethoxyphenyl)-2-phenylmethoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is QSZNWVPPTZSFLO-TUIDWXDSSA-N. The full InChI is InChI=1S/C45H54N2O10S/c1-43(2,3)56-40(48)35(46-41(49)45(58(51,52)34-19-13-10-14-20-34)25-16-26-47(30-45)42(50)57-44(4,5)6)27-32-23-24-33(39-36(53-7)21-15-22-37(39)54-8)28-38(32)55-29-31-17-11-9-12-18-31/h9-15,17-24,28,35H,16,25-27,29-30H2,1-8H3,(H,46,49)/t35-,45?/m0/s1.
What are the key properties of tert-butyl 3-(benzenesulfonyl)-3-[[(2S)-3-[4-(2,6-dimethoxyphenyl)-2-phenylmethoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-(benzenesulfonyl)-3-[[(2S)-3-[4-(2,6-dimethoxyphenyl)-2-phenylmethoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 815.00 g/mol, XLogP of 7.56, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(benzenesulfonyl)-3-[[(2S)-3-[4-(2,6-dimethoxyphenyl)-2-phenylmethoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 131723264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).